ITCMDBv1
IngredientID 29076

Porphyroxine

C20H21NO6

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Herb: 8Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29076
Core Entity Id
35503
Source Entity Count
1
Preferred Name
Porphyroxine
Name En
Pubchem Id
12309641
Smiles Canonical
COc1cc2c(cc1O)[C@@H]1O[C@@H](OC)c3c(ccc4c3OCO4)[C@H]1NCC2
Molecular Formula
C20H21NO6
Molecular Weight
371.3890
Inchikey
YLUOVOKBMSLYGX-HBFSDRIKSA-N
Inchi
InChI=1S/C20H21NO6/c1-23-15-7-10-5-6-21-17-11-3-4-14-19(26-9-25-14)16(11)20(24-2)27-18(17)12(10)8-13(15)22/h3-4,7-8,17-18,20-22H,5-6,9H2,1-2H3/t17-,18+,20+/m1/s1
Isomeric Smiles
CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)O
Cas Id
Ob Score
Mol Logp
2.7328
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.8400
Polar Surface Area
78.4100
Molecular Volume
287.4300
Alogp
2.2840

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Porphyroxine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Papaverrubine C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Papaverrubine C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Papaverrubine D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Papaverrubine c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Papaverrubine c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Papaverrubine d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Papaverrubine d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Porphyroxine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Porphyroxine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Porphyroxine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Porphyroxine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Porphyroxine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
藿香叶绿绒蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鸦片
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鸦片;藿香叶绿绒蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUO XIANG YE LV RONG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YA PIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Betonyleaf Meconopsis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Opium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,11S,13S)-11,17-Dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,11S,13S)-11,17-Dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
18104-24-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
18104-24-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763396
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763396
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094130
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094130
Role
alias
Source
itcmdb_public
Preferred
No
Name
Porphyroxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Porphyroxine
Role
alias
Source
HERB_v2
Preferred
No
Name
Poyrphyroxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Poyrphyroxine
Role
alias
Source
HERB_v2
Preferred
No
Name
papaverrubine c
Role
alias
Source
TCMBank
Preferred
No
Name
papaverrubine d
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Papaverrubine CPapaverrubine D藿香叶绿绒蒿鸦片鸦片;藿香叶绿绒蒿HUO XIANG YE LV RONG HAOYA PIANBetonyleaf MeconopsisOpium(1R,11S,13S)-11,17-Dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol18104-24-0AKOS040763396NS00094130Poyrphyroxine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN038795HBIN038796HBIN040593
Npass
NPC178485NPC210778NPC46935
Tcmid
166141661531831
Sym Map
SMIT19443
Pub Chem
1230964154755142601829
Tcmbank
TCMBANKIN016603TCMBANKIN038687TCMBANKIN053869TCMBANKIN061913
Etcm Ingredient
Papaverrubine CPorphyroxine
Itcmdb Generated
ITX-INGREDIENT-1B475DE2D39CITX-INGREDIENT-1BD69DEA8B4AITX-INGREDIENT-38778BBCD6F2ITX-INGREDIENT-B00EA7CD423AITX-INGREDIENT-BB302F7D0C97

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.95822
Jx
1.58996
Jy
1.68384
Bic
0.75981
Cic
0.79665
Phi
4.2509
Sic
0.83245
Log D
1.936
Sc 0
27
Sc 1
31
Sc 2
46
Type
Other ingredients
Alog P
2.284
Chi 0
18.5432
Chi 1
13.207
Chi 2
11.877
In Ch I
InChI=1S/C20H21NO6/c1-23-15-7-10-5-6-21-17-11-3-4-14-19(26-9-25-14)16(11)20(24-2)27-18(17)12(10)8-13(15)22/h3-4,7-8,17-18,20-22H,5-6,9H2,1-2H3/t17-,18+,20+/m1/s1InChI=1S/C20H21NO6/c1-23-15-7-10-5-6-21-17-11-3-4-14-19(26-9-25-14)16(11)20(24-2)27-18(17)12(10)8-13(15)22/h3-4,7-8,17-18,20-22H,5-6,9H2,1-2H3/t17-,18+,20-/m1/s1
Mol Wt
371.3890000000001
Pmi X
163.129169.62
Energy
54.154.41
Sc 3 C
11
Sc 3 P
69
Smiles
C([H])([H])([H])Oc1c([H])c(C([H])([H])C([H])([H])N([H])[C@]([H])(c(c([H])c([H])c(OC([H])([H])O2)c23)c3[C@]([H])(OC([H])([H])[H])O4)[C@@]45[H])c5c([H])c1O[H]COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)Oc1(O[H])c(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N([H])[C@]([H])(c(c([H])c([H])c(OC([H])([H])O2)c23)c3[C@@]([H])(OC([H])([H])[H])O4)[C@@]45[H])c5c1[H]
Zagreb
154
Chi 3 C
1.69389
Chi 3 P
11.1673
Chi V 0
15.1512
Chi V 1
8.94745
Chi V 2
6.83123
Kappa 1
18.9927
Kappa 2
7.67958
Kappa 3
3.14555
Mol Log P
2.732800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
95.871
Chi 3 Ch
0
Dipole X
5.741385.84928
Dipole Y
-3.14993-3.63546
Dipole Z
-1.375060.35751
Iac Mean
1.53939
In Ch Ikey
YLUOVOKBMSLYGX-HBFSDRIKSA-NYLUOVOKBMSLYGX-WSTZPKSXSA-N
Is Chiral
0
Suppress
0
Tcm Name
藿香叶绿绒蒿鸦片鸦片;藿香叶绿绒蒿
Admet Bbb
-0.687
Chi V 3 C
0.77381
Chi V 3 P
5.474985.47499
Es Sum D O
0
Es Sum T N
0
E Adj Equ
437.566
E Adj Mag
600.168
Hba Count
5
Hbd Count
2
Iac Total
73.8912
Jurs Rasa
0.733780.74872
Jurs Rncg
0.1407
Jurs Rncs
6.724126.75428
Jurs Rpcg
0.17385
Jurs Rpcs
1.385721.80564
Jurs Rpsa
0.251270.26621
Jurs Sasa
522.909523.35
Jurs Tasa
384.027391.514
Jurs Tpsa
131.395139.324
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
96.594198.3966
Shadow Xz
53.224854.8567
Shadow Yz
33.01534.8834
Shadow Nu
3.313233.60393
Tcm Name2
HUO XIANG YE LV RONG HAOYA PIAN
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/6628.mol2/TCM_database/2003_3d_all/6990.mol2/TCM_database/2007_3d_all/16627.mol2
Reference
66, 15216, 660, 1521, 2979, 2993
Chi V 3 Ch
0
Dipole Mag
6.69156.89626
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.325
Es Sum Ss O
28.481
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2715
Kappa 2 Am
6.64532
Kappa 3 Am
2.63035
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.587
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.905
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
3.163
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.58
Es Sum Sss N
0
Jurs Dpsa 1
-63.5259-75.0776
Jurs Dpsa 3
66.822869.3284
Jurs Fnsa 1
0.560740.57172
Jurs Fnsa 2
-1.42729-1.45525
Jurs Fnsa 3
-0.09189-0.09681
Jurs Fpsa 1
0.428270.43925
Jurs Fpsa 2
0.460220.47203
Jurs Fpsa 3
0.035660.0359
Jurs Pnsa 1
293.217299.214
Jurs Pnsa 2
-746.338-761.601
Jurs Pnsa 3
-48.0501-50.6612
Jurs Ppsa 1
224.136229.691
Jurs Ppsa 3
18.667218.7727
Jurs Wnsa 1
153.326156.594
Jurs Wnsa 2
-390.267-398.584
Jurs Wnsa 3
-25.1258-26.5136
Jurs Wpsa 1
117.302120.108
Jurs Wpsa 3
9.769469.81643
Num Pi Bonds
0
Tcm Name En
Betonyleaf MeconopsisOpiumOpium
Admet Psa 2 D
78.276
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.774
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.985
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
2.284
Admet Ext Ppb
-2.71711
Drug Likeness
0.84
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
7
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
26
Organic Count
27
Rad Of Gyration
3.939663.94842
Shadow Xyfrac
0.603480.61607
Shadow Xzfrac
0.710.74771
Shadow Yzfrac
0.729750.73714
Strain Energy
37.2838.2
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
371.137
Molecular Sasa
561.959
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.999716.0168
Shadow Ylength
10.17979.79958
Shadow Zlength
4.444254.82902
Admet Bbb Level
3
Isomeric Smiles
CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)OCO[C@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)O
Molecular Savol
492.615
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.05986
Admet Solubility
-4.542
Canonical Smiles
COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)O
Minimized Energy
16.2116.82
Molecular Weight
371.140
Molecular Volume
287.43288.11
Molecular Weight
371.384371.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H21NO6
Molecular Formula
C20H21NO6
Molecular Formula
C20H21NO6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
97.3938
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.152
Admet Ext Hepatotoxic
1.03749
Admet Unknown Alog P98
0
Molecular Surface Area
348.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
78.41
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.173
Admet Ext Ppb Applicability#Md
10.5228
Fda Maximum Daily Dose (Fdamdd)
0.9290.948
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8743
Admet Ext Ppb Applicability#Mdpvalue
0.725339
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
10.6271
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003859
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.018946
Quantitative Estimate Of Drug Likeness（Qed）
0.840